GENERAL INFO

Title: 000275468
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192459
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H13N3O2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -778.796509349 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6882 0.6847 -0.2617 1.8405

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.2308 -98.3063 -101.1672 -5.5408 3.1846 -1.3426

JOB |

Energies

Energy Value Units
SCF Done: -778.796518142 Eh
Zero-point correction 0.235350 Eh
Thermal correction to Energy 0.250472 Eh
Thermal correction to Enthalpy 0.251417 Eh
Thermal correction to Gibbs Free Energy 0.191640 Eh
Sum of electronic and zero-point Energies -778.561168 Eh
Sum of electronic and thermal Energies -778.546046 Eh
Sum of electronic and thermal Enthalpies -778.545102 Eh
Sum of electronic and thermal Free Energies -778.604878 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6523 0.8095 -0.0450 1.8405

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.7118 -97.3674 -101.7370 7.3597 -0.3180 0.0874

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